GENERAL INFO

Title: 000232719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1603.43692593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0127 -2.9287 2.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1131 -141.7426 -148.3209 -5.3649 0.0192 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1603.43691824 Eh
Zero-point correction 0.359283 Eh
Thermal correction to Energy 0.380563 Eh
Thermal correction to Enthalpy 0.381507 Eh
Thermal correction to Gibbs Free Energy 0.304340 Eh
Sum of electronic and zero-point Energies -1603.077635 Eh
Sum of electronic and thermal Energies -1603.056355 Eh
Sum of electronic and thermal Enthalpies -1603.055411 Eh
Sum of electronic and thermal Free Energies -1603.132578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0028 -2.9287 2.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4435 -141.4114 -147.8914 -5.2803 0.0023 0.0056

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